Understanding the Reaction Mechanism of Gold-Catalyzed Reactions of 2,1-Benzisoxazoles with Propiolates and Ynamides

2021 ◽  
Author(s):  
Zhaoyuan Yu ◽  
Shu-Juan Lin ◽  
Zhenyang Lin
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Catalyzed Reactions

The detailed reaction mechanisms of gold-catalyzed reactions of 2,1-benzisoxazoles with propiolates and ynamides have been investigated with the aid of density functional theory calculations. Our investigation focused on the different...

scholarly journals Catalyzed Ethanol Chemical Looping Gasification Mechanism on the Perfect and Reduced Fe2O3 Surfaces

Energies ◽  
2021 ◽  
Vol 14 (6) ◽  
pp. 1663
Author(s):  
Laixing Luo ◽  
Xing Zheng ◽  
Jianye Wang ◽  
Wu Qin ◽  
Xianbin Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Oxygen Carrier ◽  
Catalytic Decomposition ◽  
Density Functional Theory Calculations ◽  
Chemical Looping ◽  
Functional Theory ◽  
Barrier Energy ◽  
Gasification Technology

Biomass chemical looping gasification (CLG) is a novel gasification technology for hydrogen production, where the oxygen carrier (OC) transfers lattice oxygen to catalytically oxidize fuel into syngas. However, the OC is gradually reduced, showing different reaction activities in the CLG process. Fully understanding the CLG reaction mechanism of fuel molecules on perfect and reduced OC surfaces is necessary, for which the CLG of ethanol using Fe2O3 as the OC was introduced as the probe reaction to perform density functional theory calculations to reveal the decomposition mechanism of ethanol into the synthesis gas (including H2, CH4, ethylene, formaldehyde, acetaldehyde, and CO) on perfect and reduced Fe2O3(001) surfaces. When Fe2O3(001) is reduced to FeO0.375(001), the calculated barrier energy decreases and then increases again, suggesting that the reduction state around FeO(001) favors the catalytic decomposition of ethanol to produce hydrogen, which proves that the degree of reduction has an important effect on the CLG reaction.

Theoretical studies on Rh(iii)-catalyzed regioselective C–H bond cyanation of indole and indoline

2019 ◽  
Vol 48 (1) ◽  
pp. 168-175 ◽  
Author(s):  
Chao Deng ◽  
Yingxin Sun ◽  
Yi Ren ◽  
Weihua Zhang
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Theoretical Studies ◽  
Functional Theory

Density functional theory calculations were carried out to study the reaction mechanism of the Rh(iii)-catalyzed regioselective C–H cyanation of indole and indoline with N-cyano-N-phenyl-para-methylbenzenesulfonamide (NCTS).

THEORETICAL STUDIES ON THE REACTION MECHANISM OF HNCS WITH CH2CH RADICAL

2007 ◽  
Vol 06 (01) ◽  
pp. 1-12 ◽  
Author(s):  
JIAN-HUA XU ◽  
LAI-CAI LI ◽  
YAN ZHENG ◽  
JUN-LING LIU ◽  
XIN WANG
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Hydrogen Transfer ◽  
Main Product ◽  
Reaction Pathways ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Ch Radical

The reaction mechanisms of HNCS with CH 2 CH radical have been investigated by density functional theory (DFT). The geometries and harmonic frequencies of the reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311++G(d,p) level. The results show that the reaction is very complicated. Nine possible reaction pathways were identified. The results show that the most feasible reaction channel is the hydrogen-transfer pathway CH 2 CH + HNCS → IMA1 → TSA1 → CH 2 CHH + NCS . The pathway VIC C-S addition channel ( CH 2 CH + HNCS → TSD5 → IMD4 → TSD9 → CH 2 CHS + CNH ) can also occur easily. Ethene and radical NCS is the main product of the studied reaction, and product P8 ( CH 2 CHS and CNH ) may also be observed. Compared with our previous study on the reaction HNCS + CH 2 CH , the present reaction is easier to proceed.

scholarly journals A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO2 on anatase(101)

2016 ◽  
Vol 18 (36) ◽  
pp. 25010-25021 ◽  
Author(s):  
Chung Man Ip ◽  
Alessandro Troisi
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Reduction Of Co2

Three reaction pathways for the photocatalytic reduction of carbon dioxide to methane are investigated with density functional theory calculations.

N-Insertion reaction mechanisms of phenyl azides with a hafnium hydride complex: a quantum chemistry calculation

2017 ◽  
Vol 41 (12) ◽  
pp. 5007-5011
Author(s):  
Hujun Xie ◽  
Lihong Wang ◽  
Yang Li ◽  
Jian Kuang ◽  
Zunyi Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Insertion Reaction ◽  
Quantum Chemistry Calculation ◽  
Functional Theory ◽  
Hydride Complex ◽  
Chemistry Calculation ◽  
Hafnium Hydride

Detailed reaction mechanisms for the reaction of a hafnium hydride complex with phenyl azides were investigated with the help of density functional theory calculations.

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

2010 ◽  
Vol 55 (27) ◽  
pp. 7975-7981 ◽  
Author(s):  
Vladimir Tripković ◽  
Egill Skúlason ◽  
Samira Siahrostami ◽  
Jens K. Nørskov ◽  
Jan Rossmeisl
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Functional Theory

Understanding the role of frustrated Lewis pairs as ligands in transition metal-catalyzed reactions

2020 ◽  
Vol 49 (10) ◽  
pp. 3129-3137 ◽  
Author(s):  
Jorge Juan Cabrera-Trujillo ◽  
Israel Fernández
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
Density Functional Theory Calculations ◽  
Frustrated Lewis Pairs ◽  
Functional Theory ◽  
Catalyzed Reactions ◽  
Metal Catalyzed ◽  
Lewis Pairs

The role of frustrated Lewis pairs (FLPs) as ligands in gold(i) catalyzed-reactions has been computationally investigated by using state-of-the-art density functional theory calculations.

Sign in / Sign up

Export Citation Format

Share Document